Information card for entry 7242469

Structure parameters

• Formula: C20 H31 F N Ni O6 S10
• Calculated formula: C20 H31 F N Ni O6 S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O1CCOCCOCCOCCOCCOCC1.[NH3+]CCF
• Title of publication: Molecular motion of halogenated ethylammonium/[18]crown-6 supramolecular ions in nickel dithiolate magnetic crystals
• Authors of publication: Hasuo, Naohiro; Takahashi, Kiyonori; Hisaki, Ichiro; Kokado, Kenta; Nakamura, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 2756 - 2763
• a: 10.3864 ± 0.0002 Å
• b: 12.6343 ± 0.0005 Å
• c: 12.9338 ± 0.0005 Å
• α: 69.944 ± 0.003°
• β: 79.973 ± 0.003°
• γ: 79.97 ± 0.003°
• Cell volume: 1557.9 ± 0.1 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No